≥97%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504763269 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504763269 |
| Canonical Smiles | C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C5=NC6=CC=CC=C6S5)CCCN3C1 |
| IUPAC Name | 5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one |
| InChIKey | WYZWJLZUSHFFOR-UHFFFAOYSA-N |
| INCHI | 1S/C22H18N2O2S/c25-22-16(21-23-17-7-1-2-8-18(17)27-21)12-14-11-13-5-3-9-24-10-4-6-15(19(13)24)20(14)26-22/h1-2,7-8,11-12H,3-6,9-10H2 |
| Isomeric SMILES | C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C5=NC6=CC=CC=C6S5)CCCN3C1 |
| Molecular Weight | 374.46 |
| Reaxy-Rn | 9015159 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9015159&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | Hydroquinolines 1-benzopyrans Benzothiazoles Dialkylarylamines Pyranones and derivatives Aralkylamines Benzenoids Thiazoles Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Benzopyran - Tetrahydroquinoline - 1-benzopyran - 1,3-benzothiazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Aralkylamine - Pyran - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Lactone - Tertiary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
| Sensitivity | Light Sensitive |
|---|---|
| Melt Point(°C) | 254 °C |
| Molecular Weight | 374.500 g/mol |
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 374.109 Da |
| Monoisotopic Mass | 374.109 Da |
| Topological Polar Surface Area | 70.700 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 652.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
K2214269